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QCaml/run_fci_f12.ml

124 lines
3.4 KiB
OCaml

open Lacaml.D
let () =
let open Command_line in
begin
set_header_doc (Sys.argv.(0) ^ " - QCaml command");
set_description_doc "Runs a F12-Full CI calculation";
set_specs
[ { short='b' ; long="basis" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the basis set"; } ;
{ short='a' ; long="aux_basis" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the auxiliary basis set"; } ;
{ short='x' ; long="xyz" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
{ short='m' ; long="multiplicity" ; opt=Optional;
arg=With_arg "<int>";
doc="Spin multiplicity (2S+1). Default is singlet"; } ;
{ short='c' ; long="charge" ; opt=Optional;
arg=With_arg "<int>";
doc="Total charge of the molecule. Default is 0"; } ;
{ short='f' ; long="frozen-core" ; opt=Optional;
arg=Without_arg ;
doc="Freeze core MOs. Default is false."; } ;
{ short='e' ; long="expo" ; opt=Optional;
arg=With_arg "<float>";
doc="Exponent of the Gaussian geminal"; } ;
{ short='s' ; long="state" ; opt=Optional;
arg=With_arg "<int>";
doc="Requested state. Default is 1."; } ;
]
end;
(* Handle options *)
let basis_file = Util.of_some @@ Command_line.get "basis" in
let aux_basis_filename = Util.of_some @@ Command_line.get "aux_basis" in
let nuclei_file = Util.of_some @@ Command_line.get "xyz" in
let charge =
match Command_line.get "charge" with
| Some x -> ( if x.[0] = 'm' then
~- (int_of_string (String.sub x 1 (String.length x - 1)))
else
int_of_string x )
| None -> 0
in
let expo =
match Command_line.get "expo" with
| Some x -> float_of_string x
| None -> 1.0
in
let state =
match Command_line.get "state" with
| Some x -> int_of_string x
| None -> 1
in
let multiplicity =
match Command_line.get "multiplicity" with
| Some x -> int_of_string x
| None -> 1
in
let ppf =
if Parallel.master then Format.std_formatter
else Printing.ppf_dev_null
in
let f12 =
F12factor.gaussian_geminal expo
in
let simulation =
Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file
in
let hf = HartreeFock.make ~guess:`Hcore simulation in
if Parallel.master then
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let mo_basis =
MOBasis.of_hartree_fock hf
in
let frozen_core =
Command_line.get_bool "frozen-core"
in
let fcif12 =
F12CI.make ~simulation ~frozen_core ~mo_basis ~aux_basis_filename ~state ()
in
let ci = F12CI.ci fcif12 in
if Parallel.master then
Format.fprintf ppf "FCI energy : ";
Vec.iteri (fun i x -> if i <= state then
Format.fprintf ppf "%20.16f@; " (x +. Simulation.nuclear_repulsion simulation) )
(CI.eigenvalues ci);
Format.fprintf ppf "@.";
let _, e_cif12 = F12CI.eigensystem fcif12 in
if Parallel.master then
Format.fprintf ppf "FCI-F12 energy : ";
Vec.iteri (fun i x -> if i <= state then
Format.fprintf ppf "%20.16f@; " (x +. Simulation.nuclear_repulsion simulation) )
e_cif12;
Format.fprintf ppf "@."